The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene

Journal of Physical Chemistry A

Volumn 107, Issue 31, 2003, Pages 6014-6024

  Berski, Slawomir ^a,d   Andrés, Juan ^a   Silvi, Bernard ^b   Domingo, Luis R ^c  

^a UNIVERSITAT JAUME I   (Spain)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c UNIVERSITY OF VALENCIA   (Spain)

^d UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BUTADIENE; CARRIER CONCENTRATION; CHEMICAL BONDS; ETHYLENE; PROBABILITY DENSITY FUNCTION;

CATASTROPHE THEORY;

REACTION KINETICS;

EID: 0041732169     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp030272z     Document Type: Article

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